zirconium(4+) ion tetrakis(2-methylpropan-2-olate)

• ChemBase编号: 303410
• 分子式: C16H36O4Zr
• 平均质量: 383.67864
• 单一同位素质量: 382.16606363
• SMILES: CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[Zr+4]
• Canonical SMILES: [O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[Zr+4]
• InChI: InChI=1S/4C4H9O.Zr/c4*1-4(2,3)5;/h4*1-3H3;/q4*-1;+4
• InChIKey: BGGIUGXMWNKMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: zirconium(4+) ion tetrakis(2-methylpropan-2-olate)
• IUPAC传统名: zirconium(4+) ion tetrakis(2-methylpropan-2-olate)
• 别名: 四叔丁醇锆(IV); Zirconium(IV) tert-butoxide

登记号

• CAS号: 2081-12-1
• MDL号: MFCD00075085
• Beilstein号: 3681870

理论计算性质

• Acid pKa: 18.086988
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• 摩尔折射率: 32.6172 cm^3
• 极化性: 8.423538 Å^3
• 极化表面积: 23.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Liquid; Liquid in ampoules
• 沸点: 90°C/5mm
• 闪点: 85°C(185°F)
• 密度: 0.985

安全信息

• 保存注意事项: Moisture & Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

产品相关信息

• 纯度: 97+%; 99% (metals basis); 99.99% (metals basis)

参考文献

• Catalyst for an improved version of the Oppenauer oxidation of primary and secondary alcohols to aldehydes and ketones (see Aluminum tert-butoxide, A16954, and Aluminum isopropoxide, 14007) which proceeds at room temperature in the presence of substoichiometric amounts of the catalyst, a moderate excess of chloral as the hydride acceptor and 3-angstrom molecular sieves to prevent hydrolysis of the catalyst: Synthesis, 1341 (1996). In a related method, the reagent is used catalytically in the presence of t-butyl hydroperoxide or cumene hydroperoxide as the hydride acceptor under anhydrous conditions: J. Org. Chem., 61, 1467 (1996).